4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione

C19H14O3 — CID 89015380

IUPAC4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione
SMILESC=CCc1cccc(C2=C(O)c3ccccc3C(=O)C2=O)c1
InChIInChI=1S/C19H14O3/c1-2-6-12-7-5-8-13(11-12)16-17(20)14-9-3-4-10-15(14)18(21)19(16)22/h2-5,7-11,20H,1,6H2
InChIKeyNAJIKNKAUYRYKX-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.61
Rot. Bonds3

About 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione

4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione (PubChem CID 89015380) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione
PubChem CID89015380
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione
SMILESC=CCc1cccc(C2=C(O)c3ccccc3C(=O)C2=O)c1
InChIInChI=1S/C19H14O3/c1-2-6-12-7-5-8-13(11-12)16-17(20)14-9-3-4-10-15(14)18(21)19(16)22/h2-5,7-11,20H,1,6H2
InChIKeyNAJIKNKAUYRYKX-UHFFFAOYSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-1,4-naphthoquinone
CID 6755
1-Naphthoic acid
CID 6847
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
Npc216413
CID 3884
2-Carboxy-gamma-oxobenzenebutanoic acid
CID 955
2-Chloro-3-hydroxy-1,4-naphthoquinone
CID 73711
2-Dodecyl-3-hydroxy-1,4-naphthoquinone
CID 14672776
2-Benzoylbenzoic Acid
CID 6813
3-Hydroxy-1H-phenalen-1-one
CID 139030
Bms-181156
CID 445576
2-Anthraquinonecarboxylic acid
CID 67030

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione (CID 89015380) is 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione is C=CCc1cccc(C2=C(O)c3ccccc3C(=O)C2=O)c1.
What is the InChIKey of 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione?
The InChIKey is NAJIKNKAUYRYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c1-2-6-12-7-5-8-13(11-12)16-17(20)14-9-3-4-10-15(14)18(21)19(16)22/h2-5,7-11,20H,1,6H2.
What are the key properties of 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione?
4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione has a molecular weight of 290.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-prop-2-enylphenyl)naphthalene-1,2-dione is sourced from PubChem (CID 89015380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).